[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

C20H19F5N6O2 — CID 166810620

IUPAC[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)[C@H]1COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-/t16-/m1/s1
InChIKeyXLQTUQNEYGEXEX-ALRZJHRDSA-N
MW470.40 g/mol
LogP3.78
Rot. Bonds7

About [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (PubChem CID 166810620) has the molecular formula C20H19F5N6O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
PubChem CID166810620
Molecular FormulaC20H19F5N6O2
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)[C@H]1COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-/t16-/m1/s1
InChIKeyXLQTUQNEYGEXEX-ALRZJHRDSA-N
XLogP3.78
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone with MolForge

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Related Compounds

[(3R)-3-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90404845
5-Methyl-2-(2H-1,2,3-triazol-2-yl)-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrimidin-2-yl]amino}cyclopentyl]benzamide
CID 118308340
US10894788, Example 79
CID 152021170
rac-((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 89748240
(S)-(4,4-Difluoro-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 117727642
(2-Fluoro-3-methyl-6-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)methanone
CID 117728338
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130341777
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 138624380
N-[3-[[(6-aminopyrimidin-4-yl)-(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11511874
N-[4-methyl-3-[[methyl-[6-[methyl(oxolan-2-ylmethyl)amino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 57710269
3-(2-Pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 70975158

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (CID 166810620) is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.
What is the SMILES notation for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The canonical SMILES for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is [H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CCC(F)(F)[C@H]1COc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The InChIKey is XLQTUQNEYGEXEX-ALRZJHRDSA-N. The full InChI is InChI=1S/C20H19F5N6O2/c1-12-2-3-15(30-29-6-5-26)14(8-12)17(32)31-7-4-19(21,22)16(31)11-33-18-27-9-13(10-28-18)20(23,24)25/h2-3,5-6,8-10,16,26,30H,4,7,11H2,1H3/b26-5-,29-6-/t16-/m1/s1.
What are the key properties of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone has a molecular weight of 470.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is sourced from PubChem (CID 166810620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).